Publications

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Author Title Type [ Year(Desc)]
2011
Taha, H. A. ; Roy, P. - N. ; Lowary, T. L. . Theoretical Investigations On The Conformation Of The Β-D-Arabinofuranoside Ring. Journal of chemical theory and computation 2011, 7, 420–432.
Zeng, T. ; Li, H. ; Le Roy, R. J. ; Roy, P. - N. . “Adiabatic-Hindered-Rotor” Treatment Of The Parahydrogen-Water Complex. The Journal of chemical physics 2011, 135, 094304.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Wong, S. Y. Y. ; Benoit, D. M. ; Lewerenz, M. ; Brown, A. ; Roy, P. - N. . Determination Of Molecular Vibrational State Energies Using The Ab Initio Semiclassical Initial Value Representation: Application To Formaldehyde. The Journal of chemical physics 2011, 134, 094110.
Wang, L. ; Xie, D. ; Guo, H. ; Li, H. ; Le Roy, R. J. ; Roy, P. - N. . Superfluid Response Of 4 Hen–N 2 O Clusters Probed By Path Integral Monte Carlo Simulations. Journal of Molecular Spectroscopy 2011, 267, 136–143.
Li, H. ; McKellar, A. R. W. ; Le Roy, R. J. ; Roy, P. - N. . Theoretical And Experimental Study Of Weakly Bound Co2–(P H2) 2 Trimers. The Journal of Physical Chemistry A 2011, 115, 7327–7337.
2012
Wang, L. ; Xie, D. ; Le Roy, R. J. ; Roy, P. - N. . A New Four-Dimensional Ab Initio Potential Energy Surface For N2O–He And Vibrational Band Origin Shifts For The N2O–He N Clusters With N= 1–40. The Journal of chemical physics 2012, 137, 104311.
Ing, C. ; Hinsen, K. ; Yang, J. ; Zeng, T. ; Li, H. ; Roy, P. - N. . A Path-Integral Langevin Equation Treatment Of Low-Temperature Doped Helium Clusters. The Journal of chemical physics 2012, 136, 224309.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Raston, P. L. ; Jäger, W. ; Li, H. ; Le Roy, R. J. ; Roy, P. - N. . Persistent Molecular Superfluid Response In Doped Para-Hydrogen Clusters. Physical review letters 2012, 108, 253402.
Zeng, T. ; Li, H. ; Roy, P. - N. . Simulating Asymmetric Top Impurities In Superfluid Clusters: A Para-Water Dopant In Para-Hydrogen. The journal of physical chemistry letters 2012, 4, 18–22.
Zeng, T. ; Li, H. ; Roy, P. - N. . Asymmetric Top Rotors In Superfluid Para-Hydrogen Nano-Clusters. In 67th International Symposium on Molecular Spectroscopy; 2012; p. RI12.
Schmidt, M. ; Constable, S. ; Zeng, T. ; Yang, J. ; Nyman, M. ; Roy, P. - N. ; others, . Molecular Dynamics Simulations On Various Weakly Bound Water-Parahydrogen Systems At Ultracold Temperature. In 67th International Symposium on Molecular Spectroscopy; 2012; p. RI13.
Roy, P. - N. . Dopant Rotation In Molecular Superfluid Clusters. In 67th International Symposium on Molecular Spectroscopy; 2012; p. RI06.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Wang, L. ; Xie, D. ; Le Roy, R. J. ; Roy, P. - N. . A New Four-Dimensional Ab Initio Potential Energy Surface For N2O–He And Vibrational Band Origin Shifts For The N2O–He N Clusters With N= 1–40. The Journal of chemical physics 2012, 137, 104311.
Ing, C. ; Hinsen, K. ; Yang, J. ; Zeng, T. ; Li, H. ; Roy, P. - N. . A Path-Integral Langevin Equation Treatment Of Low-Temperature Doped Helium Clusters. The Journal of chemical physics 2012, 136, 224309.
Raston, P. L. ; Jäger, W. ; Li, H. ; Le Roy, R. J. ; Roy, P. - N. . Persistent Molecular Superfluid Response In Doped Para-Hydrogen Clusters. Physical review letters 2012, 108, 253402.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Zeng, T. ; Li, H. ; Roy, P. - N. . Simulating Asymmetric Top Impurities In Superfluid Clusters: A Para-Water Dopant In Para-Hydrogen. The journal of physical chemistry letters 2012, 4, 18–22.

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